MMsINC Database Search


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MMsINC code: MMs01006042

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C22H23N5O2/c1-14-18(10-11-20(28)24-13-16-6-8-17(29-3)9-7-16)15(2)27-22(25-14)19-5-4-12-23-21(19)26-27/h4-9,12H,10-11,13H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.843 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.80664	SlogP: 4.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0718653	Sterimol/B1: 2.10384	Sterimol/B2: 2.60724	Sterimol/B3: 6.21213
Sterimol/B4: 7.25158	Sterimol/L: 21.3411

Surface and Volume Properties
Accessible surface: 697.939	Positive charged surface: 450.568	Negative charged surface: 241.284	Volume: 375.875
Hydrophobic surface: 571.626	Hydrophilic surface: 126.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.